Chanoclavine , CAS No.2390-99-0

CAS: 2390-99-0 Cat. No.: C941051 Molecular Weight: 256.34 PubChem CID: 5281381

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(=CC1C(CC2=CNC3=CC=CC1=C23)NC)CO
• IUPAC Name: (E)-2-methyl-3-[(4R,5R)-4-(methylamino)-1,3,4,5-tetrahydrobenzo[cd]indol-5-yl]prop-2-en-1-ol
• InChIKey: SAHHMCVYMGARBT-HEESEWQSSA-N
• INCHI: 1S/C16H20N2O/c1-10(9-19)6-13-12-4-3-5-14-16(12)11(8-18-14)7-15(13)17-2/h3-6,8,13,15,17-19H,7,9H2,1-2H3/b10-6+/t13-,15-/m1/s1
• Isomeric SMILES: C/C(=C\[C@H]1[C@@H](CC2=CNC3=CC=CC1=C23)NC)/CO
• PubChem CID: 5281381
• Molecular Weight: 256.34

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Alkaloids and derivatives
    • Class Ergoline and derivatives
      • Subclass Clavines and derivatives

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• Class: Ergoline and derivatives
• Subclass: Clavines and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Clavines and derivatives
• Alternative Parents: 3-alkylindoles Isoindoles and derivatives Aralkylamines Benzenoids Pyrroles Heteroaromatic compounds Dialkylamines Azacyclic compounds Primary alcohols Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Chanoclavine skeleton - 3-alkylindole - Indole - Indole or derivatives - Isoindole or derivatives - Aralkylamine - Benzenoid - Pyrrole - Heteroaromatic compound - Azacycle - Secondary aliphatic amine - Secondary amine - Organoheterocyclic compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Amine - Primary alcohol - Alcohol - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as clavines and derivatives. These are hydroxy and dehydro derivatives of 6,8-dimethylergolenes and the corresponding ergolines.
• External Descriptors: benzoindole - secondary amino compound - ergot alkaloid - primary alcohol - organic tricyclic compound

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 256.339 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 256.158 Da
• Monoisotopic Mass: 256.158 Da
• Topological Polar Surface Area: 48.100 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 355.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1